#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180128 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7102679
loop_
_publ_author_name
'Turner, David R'
'Spencer, Elinor C'
'Howard, Judith A K'
'Tocher, Derek A'
'Steed, Jonathan W'
_publ_section_title
;
 A modular, self-assembled, separated ion pair binding system.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1352
_journal_page_last               1353
_journal_paper_doi               10.1039/b402882a
_journal_year                    2004
_chemical_formula_sum            'C27 H26.67 Ag F3 N6 O5.33 S'
_chemical_formula_weight         717.47
_chemical_name_common            dtag018
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.586(3)
_cell_angle_beta                 93.998(3)
_cell_angle_gamma                91.066(4)
_cell_formula_units_Z            3
_cell_length_a                   7.1774(5)
_cell_length_b                   16.7930(15)
_cell_length_c                   19.6054(18)
_cell_measurement_temperature    120(2)
_cell_volume                     2245.2(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.594
_diffrn_measured_fraction_theta_max 0.594
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7417
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0045(8)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0281P)²+6.8193P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3996
_reflns_number_total             5223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402882a.txt
_cod_data_source_block           C:\structs\JWS\Dave\dtag018\DTAG018.CIF
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.53801(8) 0.84366(4) 0.31437(3) 0.0386(3) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.0000 0.0371(3) Uani 1 2 d S . .
S1 S 0.2243(4) 0.30810(15) 0.29678(15) 0.0569(7) Uani 1 1 d . . .
S2 S 0.8805(6) -0.0190(3) -0.0240(3) 0.0537(13) Uani 0.50 1 d P . 1
F1 F 0.4923(12) 0.2722(7) 0.3791(5) 0.155(4) Uani 1 1 d . . .
F2 F 0.5462(11) 0.2407(7) 0.2719(5) 0.152(4) Uani 1 1 d . . .
F3 F 0.5632(11) 0.3667(6) 0.3361(7) 0.199(6) Uani 1 1 d . . .
F4 F 0.6432(17) -0.1151(8) -0.1112(6) 0.084(4) Uani 0.50 1 d PU A 1
F5 F 0.5311(16) -0.0011(9) -0.0584(8) 0.103(5) Uani 0.50 1 d P A 1
F6 F 0.5752(17) -0.0892(8) 0.0006(8) 0.096(4) Uani 0.50 1 d P A 1
O1 O 0.8165(7) 1.1488(3) 0.4661(3) 0.0435(14) Uani 1 1 d . . .
O2 O 0.3448(7) 0.5496(3) 0.1425(3) 0.0426(14) Uani 1 1 d . . .
O3 O 0.6824(6) 0.2141(3) -0.1808(3) 0.0330(12) Uani 1 1 d . . .
O4 O 0.1586(15) 0.3599(7) 0.3654(6) 0.080(5) Uani 0.73(2) 1 d P B 1
O5 O 0.1490(16) 0.2231(7) 0.2791(8) 0.067(4) Uani 0.73(2) 1 d P B 1
O6 O 0.2280(18) 0.3428(10) 0.2433(7) 0.098(5) Uani 0.73(2) 1 d P B 1
O8 O 0.8608(16) 0.0485(7) 0.0407(8) 0.062(4) Uani 0.50 1 d P . 1
O9 O 0.9800(18) -0.0876(7) -0.0116(7) 0.064(4) Uani 0.50 1 d P . 1
N1 N 0.6676(8) 0.9433(4) 0.2837(4) 0.0354(16) Uani 1 1 d . . .
N2 N 0.8763(8) 1.1576(4) 0.3552(4) 0.0372(16) Uani 1 1 d . . .
H2 H 0.9235 1.1920 0.3342 0.045 Uiso 1 1 calc R . .
N3 N 0.9814(9) 1.2621(4) 0.4538(4) 0.0405(17) Uani 1 1 d . . .
H3 H 1.0233 1.2827 0.4211 0.049 Uiso 1 1 calc R . .
N4 N 0.4617(8) 0.7327(4) 0.3405(4) 0.0356(16) Uani 1 1 d . . .
N5 N 0.3074(8) 0.5134(4) 0.2442(4) 0.0342(16) Uani 1 1 d . . .
H5 H 0.2735 0.4713 0.2593 0.041 Uiso 1 1 calc R . .
N6 N 0.2252(8) 0.4183(4) 0.1350(3) 0.0339(16) Uani 1 1 d . . .
H6 H 0.1884 0.3870 0.1607 0.041 Uiso 1 1 calc R . .
N7 N 0.6457(7) 0.3921(3) 0.0176(3) 0.0280(15) Uani 1 1 d . . .
N8 N 0.7765(8) 0.1783(4) -0.0803(3) 0.0345(16) Uani 1 1 d . . .
H8 H 0.8215 0.1369 -0.0662 0.041 Uiso 1 1 calc R . .
N9 N 0.8117(8) 0.0873(4) -0.1918(4) 0.0363(16) Uani 1 1 d . . .
H9 H 0.8644 0.0565 -0.1673 0.044 Uiso 1 1 calc R . .
C1 C 0.6705(10) 0.9329(5) 0.2134(5) 0.036(2) Uani 1 1 d . . .
H1 H 0.6235 0.8815 0.1800 0.043 Uiso 1 1 calc R . .
C2 C 0.7390(10) 0.9938(5) 0.1887(5) 0.038(2) Uani 1 1 d . . .
H2A H 0.7398 0.9848 0.1385 0.046 Uiso 1 1 calc R . .
C3 C 0.8075(10) 1.0687(5) 0.2362(5) 0.040(2) Uani 1 1 d . . .
H3A H 0.8579 1.1112 0.2192 0.047 Uiso 1 1 calc R . .
C4 C 0.8020(10) 1.0813(5) 0.3094(5) 0.0319(19) Uani 1 1 d . . .
C5 C 0.7317(9) 1.0160(5) 0.3310(5) 0.0340(19) Uani 1 1 d . . .
H5A H 0.7289 1.0231 0.3808 0.041 Uiso 1 1 calc R . .
C6 C 0.8852(10) 1.1857(5) 0.4285(5) 0.035(2) Uani 1 1 d . . .
C7 C 1.0205(9) 1.3116(5) 0.5266(4) 0.036(2) Uani 1 1 d . . .
C8 C 1.0667(10) 1.3968(5) 0.5393(5) 0.046(2) Uani 1 1 d . . .
H8A H 1.0673 1.4193 0.5003 0.055 Uiso 1 1 calc R . .
C9 C 1.1114(10) 1.4479(5) 0.6089(5) 0.050(3) Uani 1 1 d . . .
H9A H 1.1385 1.5057 0.6167 0.060 Uiso 1 1 calc R . .
C10 C 1.1181(10) 1.4182(6) 0.6668(5) 0.048(2) Uani 1 1 d . . .
C11 C 1.0728(10) 1.3330(6) 0.6526(5) 0.045(2) Uani 1 1 d . . .
H11 H 1.0749 1.3106 0.6917 0.053 Uiso 1 1 calc R . .
C12 C 1.0252(10) 1.2804(5) 0.5844(5) 0.039(2) Uani 1 1 d . . .
H12 H 0.9956 1.2229 0.5771 0.047 Uiso 1 1 calc R . .
C13 C 1.1726(12) 1.4747(6) 0.7410(5) 0.068(3) Uani 1 1 d . . .
H13A H 1.3092 1.4793 0.7492 0.102 Uiso 1 1 calc R . .
H13B H 1.1201 1.4516 0.7761 0.102 Uiso 1 1 calc R . .
H13C H 1.1242 1.5303 0.7461 0.102 Uiso 1 1 calc R . .
C14 C 0.4726(10) 0.7292(5) 0.4085(4) 0.039(2) Uani 1 1 d . . .
H14 H 0.5084 0.7782 0.4469 0.046 Uiso 1 1 calc R . .
C15 C 0.4330(10) 0.6563(5) 0.4229(5) 0.039(2) Uani 1 1 d . . .
H15 H 0.4421 0.6553 0.4712 0.047 Uiso 1 1 calc R . .
C16 C 0.3803(10) 0.5847(5) 0.3685(5) 0.037(2) Uani 1 1 d . . .
H16 H 0.3538 0.5341 0.3788 0.044 Uiso 1 1 calc R . .
C17 C 0.3660(9) 0.5870(5) 0.2979(4) 0.0326(19) Uani 1 1 d . . .
C18 C 0.4069(9) 0.6626(5) 0.2857(4) 0.0321(19) Uani 1 1 d . . .
H18 H 0.3963 0.6654 0.2379 0.038 Uiso 1 1 calc R . .
C19 C 0.2955(9) 0.4977(5) 0.1716(4) 0.0313(19) Uani 1 1 d . . .
C20 C 0.2073(9) 0.3832(4) 0.0599(4) 0.0301(18) Uani 1 1 d . . .
C21 C 0.2348(9) 0.2975(5) 0.0302(5) 0.038(2) Uani 1 1 d . . .
H21 H 0.2657 0.2642 0.0605 0.046 Uiso 1 1 calc R . .
C22 C 0.2164(9) 0.2615(5) -0.0441(4) 0.034(2) Uani 1 1 d . . .
H22 H 0.2342 0.2034 -0.0639 0.041 Uiso 1 1 calc R . .
C23 C 0.1724(9) 0.3089(5) -0.0903(4) 0.034(2) Uani 1 1 d . . .
C24 C 0.1417(9) 0.3929(5) -0.0591(4) 0.0323(19) Uani 1 1 d . . .
H24 H 0.1083 0.4261 -0.0892 0.039 Uiso 1 1 calc R . .
C25 C 0.1582(9) 0.4300(4) 0.0147(4) 0.0313(19) Uani 1 1 d . . .
H25 H 0.1357 0.4877 0.0343 0.038 Uiso 1 1 calc R . .
C26 C 0.1569(11) 0.2695(5) -0.1696(4) 0.045(2) Uani 1 1 d . . .
H26A H 0.2775 0.2756 -0.1885 0.068 Uiso 1 1 calc R . .
H26B H 0.0612 0.2969 -0.1916 0.068 Uiso 1 1 calc R . .
H26C H 0.1218 0.2100 -0.1809 0.068 Uiso 1 1 calc R . .
C27 C 0.6777(9) 0.3901(5) 0.0853(4) 0.0347(19) Uani 1 1 d . . .
H27 H 0.6572 0.4386 0.1238 0.042 Uiso 1 1 calc R . .
C28 C 0.7396(10) 0.3196(5) 0.1005(4) 0.038(2) Uani 1 1 d . . .
H28 H 0.7615 0.3195 0.1488 0.046 Uiso 1 1 calc R . .
C29 C 0.7695(10) 0.2489(5) 0.0441(4) 0.0343(19) Uani 1 1 d . . .
H29 H 0.8105 0.1995 0.0535 0.041 Uiso 1 1 calc R . .
C30 C 0.7392(9) 0.2508(4) -0.0259(4) 0.0307(18) Uani 1 1 d . . .
C31 C 0.6789(9) 0.3245(4) -0.0372(4) 0.0293(18) Uani 1 1 d . . .
H31 H 0.6608 0.3270 -0.0850 0.035 Uiso 1 1 calc R . .
C32 C 0.7510(9) 0.1641(4) -0.1535(4) 0.0291(18) Uani 1 1 d . . .
C33 C 0.7960(9) 0.0546(5) -0.2667(4) 0.033(2) Uani 1 1 d . . .
C34 C 0.7474(10) -0.0303(5) -0.2981(5) 0.037(2) Uani 1 1 d . . .
H34 H 0.7266 -0.0642 -0.2681 0.044 Uiso 1 1 calc R . .
C35 C 0.7293(10) -0.0656(5) -0.3711(5) 0.037(2) Uani 1 1 d . . .
H35 H 0.6973 -0.1236 -0.3909 0.045 Uiso 1 1 calc R . .
C36 C 0.7570(10) -0.0182(5) -0.4167(4) 0.038(2) Uani 1 1 d . . .
C37 C 0.8087(9) 0.0663(5) -0.3863(4) 0.0352(19) Uani 1 1 d . . .
H37 H 0.8310 0.0995 -0.4167 0.042 Uiso 1 1 calc R . .
C38 C 0.8282(9) 0.1026(5) -0.3122(5) 0.036(2) Uani 1 1 d . . .
H38 H 0.8635 0.1602 -0.2925 0.044 Uiso 1 1 calc R . .
C39 C 0.7383(12) -0.0567(5) -0.4971(4) 0.051(2) Uani 1 1 d . . .
H39A H 0.7888 -0.1127 -0.5097 0.076 Uiso 1 1 calc R . .
H39B H 0.8079 -0.0217 -0.5193 0.076 Uiso 1 1 calc R . .
H39C H 0.6061 -0.0609 -0.5146 0.076 Uiso 1 1 calc R . .
C40 C 0.4721(18) 0.2972(8) 0.3183(9) 0.092(4) Uani 1 1 d . B .
C41 C 0.648(3) -0.0653(13) -0.0567(16) 0.075(7) Uani 0.50 1 d P A 1
O7 O 0.925(2) 0.0091(13) -0.0844(9) 0.099(6) Uani 0.50 1 d P C 1
O1S O 0.811(2) -0.0501(10) -0.1295(9) 0.082(5) Uani 0.50 1 d P D 2
O4A O 0.205(3) 0.3974(13) 0.3243(13) 0.045(9) Uani 0.27(2) 1 d PU B 2
O6A O 0.213(4) 0.288(2) 0.2072(17) 0.063(9) Uani 0.27(2) 1 d PU B 2
O5A O 0.128(5) 0.253(2) 0.314(2) 0.072(12) Uani 0.27(2) 1 d PU B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Ag1 N1 168.5(2) . .
N7 Ag2 N7 180.0(3) 2_665 .
N7 Ag2 O2 85.64(19) 2_665 .
N7 Ag2 O2 94.36(19) . .
O5A S1 O6 139.0(18) . .
O5A S1 O4A 125.0(19) . .
O6 S1 O4A 69.7(11) . .
O5A S1 O5 30.8(15) . .
O6 S1 O5 117.7(7) . .
O4A S1 O5 151.2(10) . .
O5A S1 O4 79.6(18) . .
O6 S1 O4 117.2(8) . .
O4A S1 O4 49.4(9) . .
O5 S1 O4 110.4(7) . .
O5A S1 O6A 110.8(19) . .
O6 S1 O6A 35.5(9) . .
O4A S1 O6A 104.4(13) . .
O5 S1 O6A 83.7(11) . .
O4 S1 O6A 146.4(10) . .
O5A S1 C40 109.6(18) . .
O6 S1 C40 102.3(8) . .
O4A S1 C40 102.4(10) . .
O5 S1 C40 102.7(6) . .
O4 S1 C40 104.0(6) . .
O6A S1 C40 102.2(11) . .
O9 S2 O8 113.3(8) . .
O9 S2 O7 118.5(8) . .
O8 S2 O7 113.4(10) . .
O9 S2 C41 102.9(9) . .
O8 S2 C41 107.0(11) . .
O7 S2 C41 99.4(13) . .
O9 S2 S2 69.6(6) . 2_755
O8 S2 S2 70.1(5) . 2_755
O7 S2 S2 91.4(9) . 2_755
C41 S2 S2 169.0(10) . 2_755
O9 S2 O9 113.6(6) . 2_755
O8 S2 O9 51.3(6) . 2_755
O7 S2 O9 70.8(10) . 2_755
C41 S2 O9 142.5(8) . 2_755
S2 S2 O9 44.0(4) 2_755 2_755
O9 S2 O8 51.0(6) . 2_755
O8 S2 O8 114.0(5) . 2_755
O7 S2 O8 74.5(8) . 2_755
C41 S2 O8 137.6(10) . 2_755
S2 S2 O8 43.9(4) 2_755 2_755
O9 S2 O8 76.2(5) 2_755 2_755
C19 O2 Ag2 122.2(5) . .
S2 O8 O9 81.6(9) . 2_755
S2 O8 S2 66.0(5) . 2_755
O9 O8 S2 46.8(5) 2_755 2_755
S2 O9 O8 82.2(8) . 2_755
S2 O9 S2 66.4(6) . 2_755
O8 O9 S2 47.2(6) 2_755 2_755
C1 N1 C5 119.4(7) . .
C1 N1 Ag1 117.0(5) . .
C5 N1 Ag1 123.4(6) . .
C6 N2 C4 128.3(7) . .
C6 N3 C7 127.4(7) . .
C14 N4 C18 119.1(7) . .
C14 N4 Ag1 122.6(5) . .
C18 N4 Ag1 118.2(5) . .
C19 N5 C17 128.8(7) . .
C19 N6 C20 125.4(7) . .
C27 N7 C31 119.5(6) . .
C27 N7 Ag2 118.0(5) . .
C31 N7 Ag2 121.9(5) . .
C32 N8 C30 127.6(6) . .
C32 N9 C33 125.1(6) . .
N1 C1 C2 121.5(8) . .
C1 C2 C3 120.2(8) . .
C2 C3 C4 119.1(8) . .
C5 C4 C3 117.7(7) . .
C5 C4 N2 125.4(8) . .
C3 C4 N2 116.8(7) . .
N1 C5 C4 122.1(8) . .
O1 C6 N2 124.8(7) . .
O1 C6 N3 124.9(8) . .
N2 C6 N3 110.3(8) . .
C12 C7 C8 118.6(7) . .
C12 C7 N3 124.4(7) . .
C8 C7 N3 116.9(8) . .
C9 C8 C7 119.8(9) . .
C10 C9 C8 122.5(8) . .
C9 C10 C11 116.6(8) . .
C9 C10 C13 121.0(9) . .
C11 C10 C13 122.4(10) . .
C12 C11 C10 122.7(9) . .
C11 C12 C7 119.8(8) . .
N4 C14 C15 121.1(8) . .
C14 C15 C16 120.7(8) . .
C15 C16 C17 119.3(8) . .
C18 C17 C16 118.1(7) . .
C18 C17 N5 124.4(7) . .
C16 C17 N5 117.5(7) . .
N4 C18 C17 121.7(7) . .
O2 C19 N5 122.9(7) . .
O2 C19 N6 124.3(7) . .
N5 C19 N6 112.8(7) . .
C25 C20 C21 119.2(7) . .
C25 C20 N6 121.9(6) . .
C21 C20 N6 118.9(7) . .
C22 C21 C20 119.6(8) . .
C21 C22 C23 121.6(7) . .
C24 C23 C22 117.2(7) . .
C24 C23 C26 122.1(7) . .
C22 C23 C26 120.7(7) . .
C23 C24 C25 122.2(7) . .
C20 C25 C24 120.2(7) . .
N7 C27 C28 121.8(7) . .
C27 C28 C29 118.9(7) . .
C30 C29 C28 119.6(7) . .
C29 C30 C31 118.3(7) . .
C29 C30 N8 116.9(6) . .
C31 C30 N8 124.7(7) . .
N7 C31 C30 121.8(7) . .
O3 C32 N9 124.0(7) . .
O3 C32 N8 123.6(7) . .
N9 C32 N8 112.4(6) . .
C34 C33 C38 118.0(7) . .
C34 C33 N9 118.8(7) . .
C38 C33 N9 123.2(7) . .
C35 C34 C33 121.3(8) . .
C34 C35 C36 121.1(7) . .
C35 C36 C37 118.2(7) . .
C35 C36 C39 121.4(7) . .
C37 C36 C39 120.3(8) . .
C38 C37 C36 121.0(8) . .
C37 C38 C33 120.3(7) . .
F2 C40 F3 113.3(14) . .
F2 C40 F1 103.8(11) . .
F3 C40 F1 103.5(14) . .
F2 C40 S1 114.2(10) . .
F3 C40 S1 112.0(9) . .
F1 C40 S1 109.0(10) . .
F4 C41 F5 111(2) . .
F4 C41 F6 117.0(18) . .
F5 C41 F6 100(2) . .
F4 C41 S2 113(2) . .
F5 C41 S2 107.7(13) . .
F6 C41 S2 106.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.147(7) .
Ag1 N1 2.158(6) .
Ag2 N7 2.212(6) 2_665
Ag2 N7 2.212(6) .
Ag2 O2 2.967(5) .
S1 O5A 1.28(4) .
S1 O6 1.345(10) .
S1 O4A 1.45(2) .
S1 O5 1.448(11) .
S1 O4 1.479(10) .
S1 O6A 1.68(3) .
S1 C40 1.824(13) .
S2 O9 1.439(11) .
S2 O8 1.441(13) .
S2 O7 1.452(14) .
S2 C41 1.819(19) .
S2 S2 1.900(10) 2_755
S2 O9 1.944(14) 2_755
S2 O8 1.955(12) 2_755
F1 C40 1.378(16) .
F2 C40 1.255(14) .
F3 C40 1.268(14) .
F4 C41 1.14(3) .
F5 C41 1.38(2) .
F6 C41 1.43(3) .
O1 C6 1.218(10) .
O2 C19 1.235(9) .
O3 C32 1.219(8) .
O8 O9 1.533(17) 2_755
O8 S2 1.955(12) 2_755
O9 O8 1.533(17) 2_755
O9 S2 1.944(14) 2_755
N1 C1 1.337(10) .
N1 C5 1.340(9) .
N2 C6 1.368(10) .
N2 C4 1.394(10) .
N3 C6 1.380(10) .
N3 C7 1.423(10) .
N4 C14 1.349(10) .
N4 C18 1.361(9) .
N5 C19 1.364(10) .
N5 C17 1.396(9) .
N6 C19 1.375(9) .
N6 C20 1.406(10) .
N7 C27 1.342(10) .
N7 C31 1.345(8) .
N8 C32 1.379(10) .
N8 C30 1.401(9) .
N9 C32 1.378(8) .
N9 C33 1.400(10) .
C1 C2 1.356(11) .
C2 C3 1.377(11) .
C3 C4 1.388(11) .
C4 C5 1.388(10) .
C7 C12 1.383(11) .
C7 C8 1.406(11) .
C8 C9 1.386(12) .
C9 C10 1.369(13) .
C10 C11 1.400(12) .
C10 C13 1.498(12) .
C11 C12 1.378(11) .
C14 C15 1.366(11) .
C15 C16 1.371(11) .
C16 C17 1.392(11) .
C17 C18 1.391(10) .
C20 C25 1.384(10) .
C20 C21 1.403(10) .
C21 C22 1.393(11) .
C22 C23 1.401(11) .
C23 C24 1.385(10) .
C23 C26 1.489(11) .
C24 C25 1.388(10) .
C27 C28 1.380(10) .
C28 C29 1.389(10) .
C29 C30 1.384(11) .
C30 C31 1.393(10) .
C33 C34 1.397(10) .
C33 C38 1.399(11) .
C34 C35 1.370(11) .
C35 C36 1.387(11) .
C36 C37 1.394(11) .
C36 C39 1.507(11) .
C37 C38 1.391(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O5A 0.88 1.91 2.72(4) 152.0 1_665
N2 H2 O5 0.88 2.15 2.929(13) 147.8 1_665
N3 H3 O4 0.88 2.19 3.043(16) 164.7 1_665
N3 H3 O5A 0.88 2.20 2.97(4) 145.8 1_665
N5 H5 O4A 0.88 2.10 2.96(3) 163.4 .
N5 H5 O6 0.88 2.10 2.905(15) 151.5 .
N6 H6 O6 0.88 1.98 2.783(12) 150.8 .
N6 H6 O6A 0.88 2.13 2.95(3) 154.5 .
N8 H8 O7 0.88 2.22 3.033(17) 153.9 .
N8 H8 O9 0.88 2.36 3.153(13) 150.7 2_755
N9 H9 O7 0.88 2.04 2.881(16) 159.3 .
N9 H9 O1S 0.88 2.17 2.920(16) 142.5 .
